N-(2-oxo-2H-chromen-7-yl)-1-benzoxepine-4-carboxamide

• ChemBase ID: 220395
• Molecular Formular: C20H13NO4
• Molecular Mass: 331.32152
• Monoisotopic Mass: 331.0844579
• SMILES: C1(=Cc2c(OC=C1)cccc2)C(=O)Nc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)NC(=O)C1=Cc2ccccc2OC=C1
• InChI: InChI=1S/C20H13NO4/c22-19-8-6-13-5-7-16(12-18(13)25-19)21-20(23)15-9-10-24-17-4-2-1-3-14(17)11-15/h1-12H,(H,21,23)
• InChIKey: MSKBCLDTAJUUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-2H-chromen-7-yl)-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(2-oxochromen-7-yl)-1-benzoxepine-4-carboxamide

Database IDs

• PubChem SID: 164276305
• PubChem CID: 16648760

CALCULATED PROPERTIES

• Acid pKa: 13.63276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1568272
• LogD (pH = 7.4): 3.1568272
• Log P: 3.1568274
• Molar Refractivity: 96.0096 cm^3
• Polarizability: 35.22935 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds